![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: P2KQR
Calculation Name: 1WLY-A-Xray13
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 1WLY
Chain ID: A
UniProt ID: Q59I44
Base Structure: X-ray
Registration Date: 2018-03-01
Reference:
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptH |
Protonation | MOE:Protonate 3D |
Complement | Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE. |
Water | No |
Procedure | Auto-FMO protocol ver. 1.20181228 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 325 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -4588548.893369 |
---|---|
FMO2-HF: Nuclear repulsion | 4465773.21097 |
FMO2-HF: Total energy | -122775.682399 |
FMO2-MP2: Total energy | -123131.640526 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F000687/ligand_interaction/ligand_F000687.png)
Ligand Interaction
![ligand interaction](./Kdata/F000687/ligand_interaction/ligand_interaction_F000687.png)
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:ACE)
Summations of interaction energy for
fragment #1(A:1:ACE)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
0.613 | 2.304 | 0.059 | -0.814 | -0.937 | -0.004 |
Interaction energy analysis for fragmet #1(A:1:ACE)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 3 | MET | 0 | -0.018 | 0.027 | 3.868 | 1.449 | 2.080 | -0.008 | -0.239 | -0.385 | 0.000 |
4 | A | 4 | ALA | 0 | 0.011 | -0.006 | 6.807 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 5 | ALA | 0 | -0.032 | 0.004 | 10.399 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | VAL | 0 | -0.017 | -0.006 | 11.717 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ILE | 0 | -0.033 | 0.000 | 14.673 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | HIS | 0 | 0.011 | -0.038 | 13.925 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | LYS | 1 | 0.870 | 0.936 | 18.941 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LYS | 1 | 0.949 | 0.979 | 22.600 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | GLY | 0 | 0.079 | 0.043 | 24.345 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | GLY | 0 | 0.017 | 0.018 | 25.699 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | PRO | 0 | 0.009 | -0.018 | 23.634 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | ASP | -1 | -0.807 | -0.891 | 22.027 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | ASN | 0 | -0.044 | -0.014 | 21.624 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | PHE | 0 | -0.001 | -0.009 | 17.151 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | -0.001 | 0.006 | 13.819 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | TRP | 0 | 0.001 | 0.005 | 9.497 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | GLU | -1 | -0.835 | -0.910 | 9.363 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | GLU | -1 | -0.831 | -0.927 | 3.310 | 0.928 | 2.009 | 0.068 | -0.564 | -0.585 | -0.004 |
21 | A | 21 | VAL | 0 | -0.057 | -0.027 | 5.523 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | LYS | 1 | 0.851 | 0.908 | 4.083 | -1.013 | -1.034 | -0.001 | -0.011 | 0.033 | 0.000 |
23 | A | 23 | VAL | 0 | 0.002 | 0.011 | 6.187 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | GLY | 0 | -0.005 | 0.005 | 7.619 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | SER | 0 | -0.019 | -0.045 | 10.193 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | PRO | 0 | -0.053 | -0.015 | 12.875 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | GLY | 0 | 0.050 | 0.027 | 15.822 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | PRO | 0 | -0.020 | -0.048 | 19.031 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | GLY | 0 | 0.049 | 0.046 | 22.396 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | GLN | 0 | -0.051 | -0.017 | 17.989 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | VAL | 0 | 0.022 | 0.009 | 17.058 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | ARG | 1 | 0.861 | 0.920 | 8.599 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | LEU | 0 | -0.060 | -0.032 | 13.145 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ARG | 1 | 0.985 | 1.001 | 10.231 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | ASN | 0 | -0.042 | -0.042 | 11.925 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | THR | 0 | -0.045 | -0.032 | 13.179 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ALA | 0 | -0.018 | 0.000 | 15.815 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | ILE | 0 | -0.032 | -0.013 | 14.115 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | GLY | 0 | 0.017 | 0.029 | 18.776 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | VAL | 0 | -0.048 | -0.027 | 21.464 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | ASN | 0 | -0.055 | -0.053 | 23.463 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | PHE | 0 | 0.080 | 0.020 | 26.171 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LEU | 0 | 0.019 | 0.012 | 26.948 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | ASP | -1 | -0.763 | -0.861 | 22.616 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | THR | 0 | -0.094 | -0.064 | 24.073 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | TYR | 0 | 0.025 | 0.010 | 26.316 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | HIS | 0 | -0.009 | -0.004 | 23.382 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ARG | 1 | 0.855 | 0.910 | 21.671 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ALA | 0 | -0.069 | -0.035 | 23.445 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | NME | 0 | -0.014 | 0.019 | 26.628 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 59 | ACE | 0 | 0.000 | -0.015 | 20.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 60 | PRO | 0 | -0.047 | -0.020 | 19.200 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 61 | PRO | 0 | 0.050 | 0.035 | 15.246 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 62 | ILE | 0 | -0.035 | -0.014 | 17.037 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 63 | VAL | 0 | 0.047 | 0.042 | 12.478 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 64 | VAL | 0 | -0.031 | -0.015 | 15.802 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 65 | GLY | 0 | 0.090 | 0.040 | 17.685 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 66 | PHE | 0 | -0.015 | -0.046 | 19.581 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 67 | GLU | -1 | -0.806 | -0.876 | 21.305 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 68 | ALA | 0 | 0.009 | 0.017 | 17.560 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 69 | ALA | 0 | 0.030 | 0.030 | 19.189 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 70 | ALA | 0 | -0.008 | -0.017 | 15.764 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 71 | VAL | 0 | -0.018 | -0.005 | 15.078 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 72 | VAL | 0 | 0.001 | 0.006 | 14.986 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 73 | GLU | -1 | -0.817 | -0.909 | 10.747 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 74 | GLU | -1 | -0.828 | -0.892 | 12.157 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 75 | VAL | 0 | 0.006 | 0.002 | 15.023 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 76 | GLY | 0 | 0.031 | 0.026 | 18.280 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 77 | PRO | 0 | -0.020 | -0.027 | 19.424 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 78 | GLY | 0 | 0.039 | 0.010 | 22.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 79 | VAL | 0 | -0.073 | -0.018 | 21.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 80 | THR | 0 | 0.045 | 0.013 | 24.096 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 81 | ASP | -1 | -0.946 | -0.952 | 26.352 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 82 | PHE | 0 | -0.041 | -0.027 | 21.599 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 83 | THR | 0 | -0.014 | 0.001 | 21.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 84 | VAL | 0 | 0.004 | -0.013 | 16.182 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 85 | GLY | 0 | 0.023 | 0.016 | 17.479 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 86 | GLU | -1 | -0.866 | -0.929 | 18.685 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 87 | ARG | 1 | 0.852 | 0.924 | 19.523 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 88 | VAL | 0 | -0.002 | -0.008 | 19.110 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 89 | CYS | 0 | -0.016 | -0.015 | 20.741 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 90 | THR | 0 | 0.007 | 0.022 | 19.110 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 91 | CYS | 0 | -0.013 | -0.023 | 21.981 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 92 | LEU | 0 | -0.004 | 0.004 | 23.784 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 93 | PRO | 0 | -0.020 | 0.007 | 22.871 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 94 | PRO | 0 | 0.045 | 0.023 | 19.663 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 95 | LEU | 0 | 0.019 | 0.007 | 19.799 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 96 | GLY | 0 | 0.022 | 0.002 | 15.793 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 97 | ALA | 0 | -0.052 | -0.017 | 14.544 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 98 | TYR | 0 | -0.029 | -0.011 | 15.202 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 99 | SER | 0 | 0.025 | -0.017 | 10.338 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 100 | GLN | 0 | 0.000 | -0.017 | 6.370 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 101 | GLU | -1 | -0.871 | -0.933 | 6.892 | -1.620 | -1.620 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 102 | ARG | 1 | 0.867 | 0.936 | 9.449 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 103 | LEU | 0 | 0.015 | 0.024 | 11.581 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 104 | TYR | 0 | -0.076 | -0.057 | 14.154 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 105 | PRO | 0 | 0.092 | 0.044 | 17.734 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 106 | ALA | 0 | 0.015 | -0.009 | 21.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 107 | GLU | -1 | -0.955 | -0.983 | 22.779 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 108 | LYS | 1 | 0.889 | 0.958 | 24.175 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 109 | LEU | 0 | -0.082 | -0.012 | 19.587 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 110 | ILE | 0 | 0.034 | 0.018 | 23.751 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 111 | LYS | 1 | 0.868 | 0.920 | 24.194 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 112 | VAL | 0 | -0.029 | -0.001 | 23.789 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 113 | PRO | 0 | -0.034 | -0.003 | 26.198 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 114 | LYS | 1 | 0.970 | 0.945 | 25.870 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 115 | ASP | -1 | -0.865 | -0.930 | 27.986 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 116 | LEU | 0 | -0.050 | -0.003 | 27.390 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 117 | ASP | -1 | -0.938 | -0.965 | 28.601 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 118 | LEU | 0 | 0.015 | -0.001 | 27.478 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 119 | ASP | -1 | -0.798 | -0.885 | 24.400 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 120 | ASP | -1 | -0.797 | -0.915 | 19.182 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 121 | VAL | 0 | -0.014 | -0.013 | 21.319 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 122 | HIS | 0 | -0.036 | -0.035 | 22.941 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 123 | LEU | 0 | 0.010 | 0.015 | 22.707 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 124 | ALA | 0 | -0.014 | -0.015 | 21.004 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 125 | GLY | 0 | 0.003 | -0.003 | 23.046 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 126 | LEU | 0 | 0.005 | 0.002 | 25.907 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 127 | MET | 0 | 0.005 | 0.030 | 24.713 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 128 | LEU | 0 | 0.048 | 0.024 | 27.074 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 129 | LYS | 1 | 0.889 | 0.943 | 28.637 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 130 | GLY | 0 | 0.053 | 0.019 | 30.922 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 131 | MET | 0 | 0.042 | 0.008 | 29.152 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 132 | THR | 0 | -0.051 | -0.043 | 32.002 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 133 | ALA | 0 | 0.029 | 0.003 | 34.261 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 134 | GLN | 0 | -0.021 | -0.004 | 35.270 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 135 | TYR | 0 | 0.051 | 0.038 | 34.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 136 | LEU | 0 | -0.020 | -0.004 | 38.098 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 137 | LEU | 0 | 0.004 | 0.000 | 40.117 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 138 | HIS | 1 | 0.796 | 0.891 | 39.918 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 139 | GLN | 0 | 0.024 | 0.024 | 39.703 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 140 | THR | 0 | -0.042 | -0.025 | 41.397 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 141 | HIS | 0 | 0.008 | -0.006 | 43.425 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 142 | LYS | 1 | 0.907 | 0.968 | 45.222 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 143 | VAL | 0 | -0.022 | -0.017 | 45.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 144 | LYS | 1 | 0.776 | 0.877 | 47.526 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 145 | PRO | 0 | 0.028 | -0.004 | 50.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 146 | GLY | 0 | -0.035 | -0.006 | 52.785 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 147 | ASP | -1 | -0.730 | -0.817 | 50.721 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 148 | TYR | 0 | 0.004 | -0.001 | 52.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 149 | VAL | 0 | -0.009 | -0.012 | 46.329 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 150 | LEU | 0 | 0.015 | 0.014 | 48.911 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 151 | ILE | 0 | -0.020 | -0.024 | 42.838 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 152 | HIS | 0 | 0.059 | 0.026 | 44.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 153 | ALA | 0 | -0.038 | -0.008 | 41.300 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 154 | ALA | 0 | 0.010 | -0.005 | 41.486 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 155 | ALA | 0 | 0.014 | 0.022 | 41.869 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 156 | GLY | 0 | 0.006 | -0.006 | 38.421 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 157 | GLY | 0 | 0.007 | 0.008 | 34.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 158 | MET | 0 | 0.030 | 0.014 | 34.922 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 159 | GLY | 0 | -0.002 | 0.027 | 36.490 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 160 | HIS | 0 | -0.015 | -0.038 | 36.566 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 161 | ILE | 0 | -0.036 | 0.005 | 33.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 162 | MET | 0 | -0.009 | -0.020 | 37.517 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 163 | VAL | 0 | -0.017 | 0.004 | 40.356 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 164 | PRO | 0 | 0.037 | 0.028 | 40.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 165 | TRP | 0 | 0.000 | -0.007 | 35.941 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 166 | ALA | 0 | 0.033 | 0.005 | 41.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 167 | ARG | 1 | 0.898 | 0.946 | 44.894 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 168 | HIS | 0 | -0.020 | -0.002 | 43.578 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 169 | LEU | 0 | -0.069 | -0.033 | 42.707 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 170 | GLY | 0 | 0.012 | 0.005 | 46.677 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 171 | ALA | 0 | -0.004 | 0.011 | 48.727 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 172 | THR | 0 | -0.040 | -0.018 | 50.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 173 | VAL | 0 | -0.003 | -0.018 | 46.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 174 | ILE | 0 | 0.023 | 0.012 | 49.868 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 175 | GLY | 0 | 0.017 | 0.008 | 47.487 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 176 | THR | 0 | -0.015 | -0.026 | 47.168 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 177 | VAL | 0 | -0.081 | -0.048 | 45.453 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 178 | SER | 0 | 0.088 | 0.026 | 45.453 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 179 | THR | 0 | -0.045 | -0.010 | 46.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 180 | GLU | -1 | -0.758 | -0.904 | 48.623 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 181 | GLU | -1 | -0.893 | -0.936 | 45.064 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 182 | LYS | 1 | 0.846 | 0.917 | 42.109 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 183 | ALA | 0 | 0.062 | 0.045 | 45.648 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 184 | GLU | -1 | -0.715 | -0.845 | 48.080 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 185 | THR | 0 | -0.077 | -0.034 | 41.586 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 186 | ALA | 0 | 0.029 | -0.001 | 44.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 187 | ARG | 1 | 0.835 | 0.900 | 45.669 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 188 | LYS | 1 | 0.879 | 0.937 | 45.343 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 189 | LEU | 0 | -0.007 | 0.009 | 40.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 190 | GLY | 0 | 0.011 | 0.010 | 43.961 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 191 | CYS | 0 | -0.066 | -0.014 | 46.335 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 192 | HIS | 0 | -0.023 | 0.014 | 48.756 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 193 | HIS | 0 | 0.028 | 0.012 | 51.864 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 194 | THR | 0 | -0.007 | -0.006 | 49.411 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 195 | ILE | 0 | -0.002 | 0.008 | 50.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 196 | ASN | 0 | 0.043 | 0.047 | 50.684 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 197 | TYR | 0 | -0.003 | -0.021 | 44.759 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 198 | SER | 0 | -0.078 | -0.064 | 50.184 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 199 | THR | 0 | -0.033 | -0.021 | 52.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 200 | GLN | 0 | 0.020 | 0.021 | 54.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 201 | ASP | -1 | -0.725 | -0.852 | 55.368 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 202 | PHE | 0 | -0.013 | -0.050 | 51.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 203 | ALA | 0 | -0.007 | 0.000 | 54.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 204 | GLU | -1 | -0.947 | -0.969 | 56.671 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 205 | VAL | 0 | 0.054 | 0.017 | 56.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 206 | VAL | 0 | -0.014 | -0.007 | 53.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 207 | ARG | 1 | 0.822 | 0.908 | 57.006 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 208 | GLU | -1 | -0.901 | -0.943 | 60.538 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 209 | ILE | 0 | -0.035 | -0.017 | 55.431 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 210 | THR | 0 | -0.077 | -0.044 | 57.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 211 | GLY | 0 | 0.016 | 0.017 | 60.005 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 212 | GLY | 0 | -0.042 | -0.048 | 62.695 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 213 | LYS | 1 | 0.879 | 0.941 | 60.961 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 214 | GLY | 0 | 0.031 | 0.024 | 57.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 215 | VAL | 0 | -0.030 | -0.028 | 52.215 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 216 | ASP | -1 | -0.851 | -0.936 | 52.162 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 217 | VAL | 0 | -0.009 | 0.007 | 46.682 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 218 | VAL | 0 | 0.003 | 0.014 | 47.581 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 219 | TYR | 0 | -0.016 | -0.022 | 42.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 220 | ASP | -1 | -0.760 | -0.849 | 44.219 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 221 | SER | 0 | -0.014 | -0.013 | 38.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 222 | ILE | 0 | 0.026 | 0.013 | 40.314 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 223 | GLY | 0 | 0.014 | 0.010 | 42.985 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 224 | LYS | 1 | 0.932 | 0.979 | 44.506 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 225 | ASP | -1 | -0.908 | -0.963 | 46.795 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 226 | THR | 0 | -0.048 | -0.052 | 46.931 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 227 | LEU | 0 | 0.026 | 0.020 | 46.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 228 | GLN | 0 | 0.057 | 0.028 | 49.353 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 229 | LYS | 1 | 0.940 | 0.981 | 52.755 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 230 | SER | 0 | -0.015 | -0.046 | 48.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 231 | LEU | 0 | -0.028 | -0.007 | 51.308 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 232 | ASP | -1 | -0.829 | -0.909 | 53.439 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 233 | CYS | 0 | -0.098 | -0.021 | 53.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 234 | LEU | 0 | -0.055 | 0.010 | 51.358 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 235 | ARG | 1 | 0.964 | 1.008 | 55.369 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 236 | PRO | 0 | -0.019 | -0.030 | 56.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 237 | ARG | 1 | 0.901 | 0.944 | 56.229 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 238 | GLY | 0 | 0.014 | 0.027 | 53.658 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 239 | MET | 0 | 0.004 | 0.008 | 47.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 240 | CYS | 0 | 0.032 | 0.018 | 48.487 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 241 | ALA | 0 | 0.011 | -0.011 | 43.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 242 | ALA | 0 | 0.044 | 0.019 | 43.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 243 | TYR | 0 | -0.016 | -0.025 | 36.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 244 | GLY | 0 | -0.037 | -0.012 | 37.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 245 | HIS | 0 | -0.001 | -0.016 | 37.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 246 | ALA | 0 | -0.012 | -0.002 | 38.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 247 | SER | 0 | -0.044 | -0.008 | 39.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 248 | GLY | 0 | 0.020 | 0.006 | 41.626 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 249 | VAL | 0 | -0.042 | -0.031 | 40.996 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 250 | ALA | 0 | 0.017 | 0.006 | 43.404 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 251 | ASP | -1 | -0.917 | -0.959 | 46.905 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 252 | PRO | 0 | -0.035 | -0.022 | 49.121 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 253 | ILE | 0 | 0.006 | 0.013 | 50.267 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 254 | ARG | 1 | 0.906 | 0.959 | 52.721 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 255 | VAL | 0 | 0.032 | 0.004 | 54.505 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 256 | VAL | 0 | 0.034 | 0.007 | 55.923 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 257 | GLU | -1 | -0.897 | -0.953 | 59.557 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 258 | ASP | -1 | -0.777 | -0.894 | 54.856 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 259 | LEU | 0 | -0.016 | -0.010 | 52.359 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 260 | GLY | 0 | 0.012 | 0.006 | 56.387 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 261 | VAL | 0 | -0.005 | -0.011 | 59.773 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 262 | ARG | 1 | 0.759 | 0.887 | 55.807 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 263 | GLY | 0 | 0.011 | 0.007 | 60.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 264 | SER | 0 | -0.092 | -0.053 | 58.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 265 | LEU | 0 | -0.028 | 0.003 | 54.077 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 266 | PHE | 0 | 0.001 | 0.008 | 50.442 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 267 | ILE | 0 | 0.008 | -0.002 | 47.381 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 268 | THR | 0 | -0.010 | -0.005 | 43.575 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 269 | ARG | 1 | 0.950 | 0.991 | 36.454 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 270 | PRO | 0 | -0.101 | -0.041 | 38.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 271 | ALA | 0 | 0.038 | -0.003 | 34.217 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 272 | LEU | 0 | 0.020 | -0.002 | 29.657 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 273 | TRP | 0 | 0.034 | 0.021 | 26.638 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 274 | HIS | 0 | 0.001 | -0.019 | 31.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 275 | TYR | 0 | -0.003 | 0.012 | 34.607 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 276 | MET | 0 | -0.004 | 0.013 | 27.404 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 277 | SER | 0 | -0.040 | -0.052 | 31.121 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 278 | ASN | 0 | 0.051 | 0.032 | 32.553 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 279 | ARG | 1 | 0.860 | 0.906 | 26.620 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 280 | SER | 0 | 0.050 | 0.031 | 31.945 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 281 | GLU | -1 | -0.820 | -0.889 | 34.546 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 282 | ILE | 0 | -0.043 | -0.003 | 28.359 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 283 | ASP | -1 | -0.835 | -0.923 | 30.280 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 284 | GLU | -1 | -0.987 | -0.985 | 32.434 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 285 | GLY | 0 | 0.025 | 0.010 | 34.364 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 286 | SER | 0 | -0.017 | -0.034 | 29.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 287 | LYS | 1 | 0.908 | 0.955 | 31.871 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 288 | CYS | 0 | -0.088 | -0.013 | 34.095 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 289 | LEU | 0 | 0.041 | 0.004 | 30.521 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 290 | PHE | 0 | -0.013 | -0.031 | 27.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 291 | ASP | -1 | -0.819 | -0.906 | 33.074 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 292 | ALA | 0 | -0.021 | -0.006 | 36.592 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 293 | VAL | 0 | -0.036 | -0.017 | 31.771 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 294 | LYS | 1 | 0.886 | 0.946 | 32.974 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 295 | ALA | 0 | -0.045 | 0.001 | 36.004 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 296 | GLY | 0 | -0.004 | 0.001 | 37.915 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 297 | VAL | 0 | -0.070 | -0.026 | 39.103 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 298 | LEU | 0 | -0.041 | -0.017 | 35.437 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 299 | HIS | 0 | 0.044 | 0.012 | 32.924 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 300 | SER | 0 | -0.050 | -0.017 | 28.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 301 | SER | 0 | -0.006 | -0.012 | 31.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 302 | VAL | 0 | 0.061 | 0.034 | 26.038 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 303 | ALA | 0 | -0.054 | -0.024 | 29.085 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 304 | LYS | 1 | 0.900 | 0.955 | 25.637 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 305 | THR | 0 | 0.018 | 0.018 | 21.511 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 306 | PHE | 0 | 0.004 | -0.005 | 20.374 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 307 | PRO | 0 | 0.049 | 0.042 | 15.682 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 308 | LEU | 0 | -0.011 | 0.010 | 11.667 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 309 | ARG | 1 | 0.839 | 0.885 | 12.724 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 310 | GLU | -1 | -0.926 | -0.964 | 14.417 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 311 | ALA | 0 | 0.031 | 0.013 | 17.348 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 312 | ALA | 0 | -0.009 | -0.007 | 19.070 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 313 | ALA | 0 | 0.031 | 0.012 | 21.563 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 314 | ALA | 0 | 0.022 | 0.025 | 21.645 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 315 | HIS | 0 | -0.005 | -0.023 | 22.311 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 316 | LYS | 1 | 0.828 | 0.897 | 24.462 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 317 | TYR | 0 | 0.020 | 0.000 | 26.754 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 318 | MET | 0 | -0.065 | -0.027 | 26.449 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 319 | GLY | 0 | -0.041 | -0.024 | 29.263 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 320 | GLY | 0 | 0.029 | 0.031 | 31.669 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 321 | ARG | 1 | 0.765 | 0.899 | 30.701 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 322 | GLN | 0 | 0.046 | 0.017 | 34.040 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 323 | THR | 0 | -0.029 | -0.016 | 32.630 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 324 | ILE | 0 | 0.023 | 0.014 | 33.977 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 325 | GLY | 0 | -0.010 | -0.006 | 31.803 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 326 | SER | 0 | -0.037 | -0.034 | 26.745 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 327 | ILE | 0 | 0.022 | 0.019 | 23.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 328 | VAL | 0 | -0.013 | -0.006 | 20.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 329 | LEU | 0 | -0.040 | -0.027 | 17.179 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 330 | LEU | 0 | 0.033 | 0.003 | 16.563 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 331 | PRO | 0 | 0.005 | -0.006 | 11.511 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 332 | GLN | 0 | 0.037 | 0.012 | 7.653 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 333 | ALA | -1 | -0.806 | -0.839 | 11.766 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |